Structure Data of Free Polyatomic Molecules
743
C6H10Si2
ED, ab initio
calculations
ra
Si–C
C(1)–C(2)
C(1)–C(6)
C(6)–C(5)
Si–H
C–H
1,3-Phenylenebissilane
1,3-Disilylbenzene
Å a)
1.871(1)
1.404(4) b)
1.404(4) b)
1.393(4) b)
1.488(6)
1.092(7)
θa
H–Si–C
C(1)–C(6)–H
Si–C(1)–C(2)
Si–C(1)–C(6)
C(2)–C(1)–C(6)
C(1)–C(2)–C(3)
C(1)–C(6)–C(5)
C(6)–C(5)–C(4)
C2v assumed (without
H atoms in the SiH3 groups)
deg a)
108.4(8) b)
121.7(15)
120.1(2)
120.5(2)
119.4(3)
120.4(4)
120.2(3)
120.4(5)
SiH3
SiH3
The SiH3 groups were assumed to have local C3v symmetry and modeled as freely rotating.
The nozzle temperature was 52…73 °C.
a
) Estimated standard errors.
) Differences in the C–C bond lengths and the
H–Si–C angle were restrained to the values
from MP2/6-311G(d) calculations.
b
Mitzel, N.W., Brain, P.T., Hofmann, M.A., Rankin, D.W.H., Schröck, R., Schmidbauer, H.:
Z. Naturforsch. 57b (2002) 202.
Landolt-Börnstein
New Series II/28D